5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile

C19H4Br2N8O — CID 158923041

IUPAC5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/N=c2ccc(Br)c([N+]#[C-])c2=N1.[C-]#[N+]c1c(Br)ccc2c1=NC(=O)N=2
InChIInChI=1S/C11H2BrN5.C8H2BrN3O/c1-14-8(5-13)11-16-7-4-3-6(12)9(15-2)10(7)17-11;1-10-6-4(9)2-3-5-7(6)12-8(13)11-5/h3-4H;2-3H/b11-8-;
InChIKeyJIBTZWONRIVEIJ-MKFZHGHUSA-N
MW520.10 g/mol
LogP3.24
Rot. Bonds

About 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile

5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile (PubChem CID 158923041) has the molecular formula C19H4Br2N8O and a molecular weight of 520.10 g/mol. Its IUPAC name is 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile
PubChem CID158923041
Molecular FormulaC19H4Br2N8O
Molecular Weight520.10 g/mol
Exact Mass517.89
IUPAC Name5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/N=c2ccc(Br)c([N+]#[C-])c2=N1.[C-]#[N+]c1c(Br)ccc2c1=NC(=O)N=2
InChIInChI=1S/C11H2BrN5.C8H2BrN3O/c1-14-8(5-13)11-16-7-4-3-6(12)9(15-2)10(7)17-11;1-10-6-4(9)2-3-5-7(6)12-8(13)11-5/h3-4H;2-3H/b11-8-;
InChIKeyJIBTZWONRIVEIJ-MKFZHGHUSA-N
XLogP3.24
TPSA103.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-bromobenzimidazol-2-one;(2Z)-2-(5-bromobenzimidazol-2-ylidene)-2-isocyanoacetonitrile
CID 161594142

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile (CID 158923041) is 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/N=c2ccc(Br)c([N+]#[C-])c2=N1.[C-]#[N+]c1c(Br)ccc2c1=NC(=O)N=2.
What is the InChIKey of 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile?
The InChIKey is JIBTZWONRIVEIJ-MKFZHGHUSA-N. The full InChI is InChI=1S/C11H2BrN5.C8H2BrN3O/c1-14-8(5-13)11-16-7-4-3-6(12)9(15-2)10(7)17-11;1-10-6-4(9)2-3-5-7(6)12-8(13)11-5/h3-4H;2-3H/b11-8-;.
What are the key properties of 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile?
5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile has a molecular weight of 520.10 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-isocyanobenzimidazol-2-one;(2Z)-2-(5-bromo-4-isocyanobenzimidazol-2-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 158923041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).